Are exponential-type basis sets preferable to Gaussians?

• Published in: International journal of quantum chemistry Vol. 100; no. 2; pp. 105 - 108
• Main Author: Shavitt, Isaiah
• Format: Journal Article
• Language: English
• Published: New York John Wiley & Sons, Inc 2004
• Subjects: asymptotic behavior; basis sets; exponential-type orbitals; Gaussians orbitals; molecular properties; wave function convergence
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.10807

The relative merits of exponential‐type and Gaussian basis sets are discussed. It is argued that contracted Gaussian basis sets are not just an expedient replacement for exponential‐type basis sets but have desirable properties of their own that make them appropriate choices for molecular electronic structure calculation, apart from the ease of calculation of their multicenter integrals. A variety of studies are quoted showing that appropriately chosen contracted Gaussian basis sets can produce satisfactory results even for electronic properties that depend strongly on the values of the wave function in regions close to and far from the nuclei. Further, it is argued that the long‐range behavior of the wave function in regions of consequence for the calculation of energies and electronic properties can actually be represented better by such basis sets than by exponential‐type basis sets. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004